2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol

C21H22F2O6S — CID 58445300

About 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol

2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol (PubChem CID 58445300) has the molecular formula C21H22F2O6S and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol
• PubChem CID: 58445300
• Molecular Formula: C21H22F2O6S
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.11
• IUPAC Name: 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol
• SMILES: COc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCO)[C@@H]2COc2c(F)ccc(F)c23)cc1
• InChI: InChI=1S/C21H22F2O6S/c1-27-13-2-4-14(5-3-13)30(25,26)21-9-11-28-18(8-10-24)15(21)12-29-20-17(23)7-6-16(22)19(20)21/h2-7,15,18,24H,8-12H2,1H3/t15-,18-,21-/m0/s1
• InChIKey: BAUWVPPVHSAXHX-XERREHJYSA-N
• XLogP: 2.82
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol?

The IUPAC name of 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol (CID 58445300) is 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol.

What is the SMILES notation for 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol?

The canonical SMILES for 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol is COc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCO)[C@@H]2COc2c(F)ccc(F)c23)cc1.

What is the InChIKey of 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol?

The InChIKey is BAUWVPPVHSAXHX-XERREHJYSA-N. The full InChI is InChI=1S/C21H22F2O6S/c1-27-13-2-4-14(5-3-13)30(25,26)21-9-11-28-18(8-10-24)15(21)12-29-20-17(23)7-6-16(22)19(20)21/h2-7,15,18,24H,8-12H2,1H3/t15-,18-,21-/m0/s1.

What are the key properties of 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol?

2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol has a molecular weight of 440.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol is sourced from PubChem (CID 58445300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).